Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Fe MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 bcc [2.850997865200043] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:02:27 -1062.660903 1.2504 MDMin: 1 17:02:28 -1062.798438 0.8621 MDMin: 2 17:02:29 -1062.969194 0.2682 MDMin: 3 17:02:30 -1063.046841 0.1591 MDMin: 4 17:02:30 -1063.078663 0.1901 MDMin: 5 17:02:30 -1063.092352 0.1287 MDMin: 6 17:02:31 -1063.100569 0.1270 MDMin: 7 17:02:32 -1063.107402 0.1326 MDMin: 8 17:02:33 -1063.111478 0.1437 MDMin: 9 17:02:34 -1063.112745 0.1928 MDMin: 10 17:02:35 -1063.113150 0.2105 MDMin: 11 17:02:36 -1063.113432 0.2386 MDMin: 12 17:02:37 -1063.113710 0.2537 MDMin: 13 17:02:37 -1063.113948 0.2068 MDMin: 14 17:02:38 -1063.114090 0.1574 MDMin: 15 17:02:39 -1063.114130 0.1479 MDMin: 16 17:02:40 -1063.114222 0.1151 MDMin: 17 17:02:41 -1063.114319 0.0756 MDMin: 18 17:02:42 -1063.114359 0.0646 MDMin: 19 17:02:43 -1063.114395 0.0556 MDMin: 20 17:02:44 -1063.114450 0.0433 MDMin: 21 17:02:44 -1063.114515 0.0326 MDMin: 22 17:02:45 -1063.114561 0.0437 MDMin: 23 17:02:46 -1063.114574 0.0267 MDMin: 24 17:02:47 -1063.114603 0.0249 MDMin: 25 17:02:48 -1063.114640 0.0225 MDMin: 26 17:02:48 -1063.114673 0.0272 MDMin: 27 17:02:49 -1063.114688 0.0201 MDMin: 28 17:02:50 -1063.114699 0.0203 MDMin: 29 17:02:51 -1063.114716 0.0194 MDMin: 30 17:02:51 -1063.114732 0.0206 MDMin: 31 17:02:52 -1063.114746 0.0251 MDMin: 32 17:02:53 -1063.114753 0.0234 MDMin: 33 17:02:54 -1063.114757 0.0243 MDMin: 34 17:02:55 -1063.114762 0.0258 MDMin: 35 17:02:55 -1063.114769 0.0283 MDMin: 36 17:02:56 -1063.114776 0.0319 MDMin: 37 17:02:57 -1063.114781 0.0362 MDMin: 38 17:02:57 -1063.114783 0.0387 MDMin: 39 17:02:58 -1063.114785 0.0417 MDMin: 40 17:02:59 -1063.114787 0.0463 MDMin: 41 17:03:00 -1063.114789 0.0536 MDMin: 42 17:03:00 -1063.114791 0.0631 MDMin: 43 17:03:01 -1063.114792 0.0739 MDMin: 44 17:03:01 -1063.114793 0.0833 MDMin: 45 17:03:02 -1063.114793 0.0953 MDMin: 46 17:03:03 -1063.114793 0.1121 MDMin: 47 17:03:04 -1063.114794 0.1352 MDMin: 48 17:03:05 -1063.114794 0.1609 MDMin: 49 17:03:06 -1063.114793 0.1840 MDMin: 50 17:03:07 -1063.114793 0.1989 MDMin: 51 17:03:08 -1063.114793 0.2067 MDMin: 52 17:03:08 -1063.114792 0.1942 MDMin: 53 17:03:10 -1063.114792 0.1638 MDMin: 54 17:03:10 -1063.114791 0.1306 MDMin: 55 17:03:11 -1063.114791 0.1172 MDMin: 56 17:03:12 -1063.114790 0.1006 MDMin: 57 17:03:13 -1063.114789 0.0797 MDMin: 58 17:03:14 -1063.114789 0.0643 MDMin: 59 17:03:15 -1063.114788 0.0557 MDMin: 60 17:03:16 -1063.114787 0.0456 MDMin: 61 17:03:17 -1063.114786 0.0423 MDMin: 62 17:03:17 -1063.114785 0.0447 MDMin: 63 17:03:18 -1063.114784 0.0463 MDMin: 64 17:03:19 -1063.114784 0.0479 MDMin: 65 17:03:20 -1063.114783 0.0505 MDMin: 66 17:03:21 -1063.114782 0.0541 MDMin: 67 17:03:22 -1063.114781 0.0580 MDMin: 68 17:03:23 -1063.114780 0.0611 MDMin: 69 17:03:23 -1063.114779 0.0638 MDMin: 70 17:03:24 -1063.114778 0.0674 MDMin: 71 17:03:25 -1063.114777 0.0717 MDMin: 72 17:03:26 -1063.114776 0.0762 MDMin: 73 17:03:27 -1063.114775 0.0799 MDMin: 74 17:03:28 -1063.114775 0.0826 MDMin: 75 17:03:28 -1063.114774 0.0854 MDMin: 76 17:03:29 -1063.114773 0.0883 MDMin: 77 17:03:30 -1063.114773 0.0907 MDMin: 78 17:03:31 -1063.114772 0.0976 MDMin: 79 17:03:32 -1063.114771 0.1110 MDMin: 80 17:03:32 -1063.114771 0.1260 MDMin: 81 17:03:33 -1063.114770 0.1446 MDMin: 82 17:03:34 -1063.114769 0.1654 MDMin: 83 17:03:34 -1063.114769 0.1830 MDMin: 84 17:03:35 -1063.114768 0.1905 MDMin: 85 17:03:36 -1063.114763 0.1874 MDMin: 86 17:03:37 -1063.114756 0.1731 MDMin: 87 17:03:38 -1063.114749 0.1473 MDMin: 88 17:03:39 -1063.114742 0.1177 MDMin: 89 17:03:40 -1063.114736 0.0950 MDMin: 90 17:03:42 -1063.114730 0.0748 MDMin: 91 17:03:42 -1063.114724 0.0544 MDMin: 92 17:03:43 -1063.114717 0.0387 MDMin: 93 17:03:44 -1063.114712 0.0307 MDMin: 94 17:03:45 -1063.114708 0.0244 MDMin: 95 17:03:46 -1063.114702 0.0180 MDMin: 96 17:03:47 -1063.114695 0.0217 MDMin: 97 17:03:48 -1063.114690 0.0215 MDMin: 98 17:03:49 -1063.114686 0.0120 MDMin: 99 17:03:50 -1063.114682 0.0118 MDMin: 100 17:03:51 -1063.114676 0.0115 MDMin: 101 17:03:52 -1063.114670 0.0212 MDMin: 102 17:03:53 -1063.114666 0.0153 MDMin: 103 17:03:54 -1063.114664 0.0109 MDMin: 104 17:03:55 -1063.114660 0.0106 MDMin: 105 17:03:56 -1063.114655 0.0104 MDMin: 106 17:03:57 -1063.114650 0.0180 MDMin: 107 17:03:58 -1063.114647 0.0177 MDMin: 108 17:03:59 -1063.114645 0.0097 MDMin: 109 17:04:00 -1063.114643 0.0095 MDMin: 110 17:04:00 -1063.114639 0.0092 MDMin: 111 17:04:01 -1063.114634 0.0088 MDMin: 112 17:04:02 -1063.114628 0.0194 MDMin: 113 17:04:03 -1063.114612 0.0270 MDMin: 114 17:04:04 -1063.114608 0.0178 MDMin: 115 17:04:04 -1063.114601 0.0172 MDMin: 116 17:04:05 -1063.114590 0.0163 MDMin: 117 17:04:06 -1063.114577 0.0152 MDMin: 118 17:04:06 -1063.114562 0.0139 MDMin: 119 17:04:07 -1063.114554 0.0246 MDMin: 120 17:04:08 -1063.114553 0.0130 MDMin: 121 17:04:08 -1063.114549 0.0127 MDMin: 122 17:04:10 -1063.114546 0.0124 MDMin: 123 17:04:10 -1063.114542 0.0120 MDMin: 124 17:04:11 -1063.114536 0.0113 MDMin: 125 17:04:12 -1063.114529 0.0106 MDMin: 126 17:04:13 -1063.114523 0.0148 MDMin: 127 17:04:13 -1063.114522 0.0098 MDMin: 128 17:04:14 -1063.114519 0.0094 MDMin: 129 17:04:15 -1063.114515 0.0089 MDMin: 130 17:04:15 -1063.114503 0.0206 MDMin: 131 17:04:16 -1063.114493 0.0195 MDMin: 132 17:04:17 -1063.114485 0.0185 MDMin: 133 17:04:18 -1063.114480 0.0180 MDMin: 134 17:04:19 -1063.114474 0.0173 MDMin: 135 17:04:19 -1063.114467 0.0164 MDMin: 136 17:04:20 -1063.114459 0.0154 MDMin: 137 17:04:21 -1063.114454 0.0147 MDMin: 138 17:04:22 -1063.114450 0.0142 MDMin: 139 17:04:22 -1063.114446 0.0136 MDMin: 140 17:04:23 -1063.114440 0.0129 MDMin: 141 17:04:23 -1063.114434 0.0120 MDMin: 142 17:04:24 -1063.114430 0.0115 MDMin: 143 17:04:25 -1063.114427 0.0111 MDMin: 144 17:04:26 -1063.114424 0.0106 MDMin: 145 17:04:26 -1063.114420 0.0100 MDMin: 146 17:04:28 -1063.114415 0.0093 MDMin: 147 17:04:28 -1063.114412 0.0088 MDMin: 148 17:04:28 -1063.114411 0.0085 MDMin: 149 17:04:29 -1063.114408 0.0082 MDMin: 150 17:04:29 -1063.114402 0.0198 MDMin: 151 17:04:29 -1063.114396 0.0188 MDMin: 152 17:04:29 -1063.114387 0.0174 MDMin: 153 17:04:29 -1063.114378 0.0159 MDMin: 154 17:04:29 -1063.114372 0.0150 MDMin: 155 17:04:30 -1063.114370 0.0147 MDMin: 156 17:04:32 -1063.114366 0.0139 MDMin: 157 17:04:32 -1063.114360 0.0129 MDMin: 158 17:04:33 -1063.114352 0.0117 MDMin: 159 17:04:34 -1063.114346 0.0108 MDMin: 160 17:04:36 -1063.114344 0.0103 MDMin: 161 17:04:36 -1063.114342 0.0099 MDMin: 162 17:04:37 -1063.114339 0.0093 MDMin: 163 17:04:38 -1063.114335 0.0085 MDMin: 164 17:04:39 -1063.114332 0.0083 MDMin: 165 17:04:40 -1063.114330 0.0082 MDMin: 166 17:04:40 -1063.114329 0.0082 MDMin: 167 17:04:41 -1063.114324 0.0186 MDMin: 168 17:04:42 -1063.114320 0.0179 MDMin: 169 17:04:43 -1063.114315 0.0167 MDMin: 170 17:04:44 -1063.114308 0.0152 MDMin: 171 17:04:45 -1063.114300 0.0135 MDMin: 172 17:04:45 -1063.114296 0.0126 MDMin: 173 17:04:46 -1063.114295 0.0124 MDMin: 174 17:04:47 -1063.114292 0.0118 MDMin: 175 17:04:47 -1063.114289 0.0112 MDMin: 176 17:04:48 -1063.114286 0.0106 MDMin: 177 17:04:48 -1063.114284 0.0099 MDMin: 178 17:04:49 -1063.114282 0.0094 MDMin: 179 17:04:49 -1063.114280 0.0090 MDMin: 180 17:04:50 -1063.114278 0.0089 MDMin: 181 17:04:50 -1063.114276 0.0088 MDMin: 182 17:04:51 -1063.114274 0.0086 MDMin: 183 17:04:51 -1063.114273 0.0085 MDMin: 184 17:04:52 -1063.114271 0.0171 MDMin: 185 17:04:52 -1063.114270 0.0167 MDMin: 186 17:04:52 -1063.114266 0.0158 MDMin: 187 17:04:53 -1063.114262 0.0146 MDMin: 188 17:04:53 -1063.114256 0.0130 MDMin: 189 17:04:54 -1063.114250 0.0113 MDMin: 190 17:04:55 -1063.114247 0.0112 MDMin: 191 17:04:55 -1063.114246 0.0103 MDMin: 192 17:04:56 -1063.114245 0.0098 MDMin: 193 17:04:56 -1063.114243 0.0094 MDMin: 194 17:04:57 -1063.114242 0.0092 MDMin: 195 17:04:58 -1063.114239 0.0091 MDMin: 196 17:04:58 -1063.114237 0.0089 MDMin: 197 17:04:59 -1063.114236 0.0088 MDMin: 198 17:04:59 -1063.114235 0.0157 MDMin: 199 17:05:00 -1063.114234 0.0154 MDMin: 200 17:05:00 -1063.114232 0.0146 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1063.114128 Iterations: 15 Function evaluations: 30 Formation Energy: 2.453394102280299 Migration Energy: 0.15237085913213377 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:05:02 -1841.628330 1.2486 MDMin: 1 17:05:02 -1841.766278 0.8594 MDMin: 2 17:05:03 -1841.936816 0.2677 MDMin: 3 17:05:04 -1842.013997 0.1597 MDMin: 4 17:05:04 -1842.045819 0.1910 MDMin: 5 17:05:05 -1842.059645 0.1299 MDMin: 6 17:05:05 -1842.067890 0.1284 MDMin: 7 17:05:06 -1842.075018 0.1340 MDMin: 8 17:05:07 -1842.079594 0.1500 MDMin: 9 17:05:08 -1842.081000 0.2022 MDMin: 10 17:05:08 -1842.081685 0.2212 MDMin: 11 17:05:09 -1842.082008 0.2452 MDMin: 12 17:05:10 -1842.082343 0.2512 MDMin: 13 17:05:10 -1842.082626 0.1968 MDMin: 14 17:05:11 -1842.082787 0.1514 MDMin: 15 17:05:12 -1842.082834 0.1419 MDMin: 16 17:05:12 -1842.082943 0.1100 MDMin: 17 17:05:13 -1842.083058 0.0714 MDMin: 18 17:05:14 -1842.083107 0.0603 MDMin: 19 17:05:15 -1842.083141 0.0534 MDMin: 20 17:05:16 -1842.083197 0.0424 MDMin: 21 17:05:16 -1842.083272 0.0313 MDMin: 22 17:05:17 -1842.083343 0.0445 MDMin: 23 17:05:17 -1842.083365 0.0236 MDMin: 24 17:05:17 -1842.083376 0.0227 MDMin: 25 17:05:18 -1842.083399 0.0215 MDMin: 26 17:05:18 -1842.083430 0.0203 MDMin: 27 17:05:19 -1842.083464 0.0201 MDMin: 28 17:05:20 -1842.083486 0.0363 MDMin: 29 17:05:20 -1842.083493 0.0213 MDMin: 30 17:05:21 -1842.083505 0.0224 MDMin: 31 17:05:21 -1842.083522 0.0243 MDMin: 32 17:05:22 -1842.083539 0.0270 MDMin: 33 17:05:22 -1842.083552 0.0336 MDMin: 34 17:05:23 -1842.083557 0.0312 MDMin: 35 17:05:23 -1842.083562 0.0333 MDMin: 36 17:05:23 -1842.083570 0.0367 MDMin: 37 17:05:24 -1842.083579 0.0417 MDMin: 38 17:05:24 -1842.083586 0.0479 MDMin: 39 17:05:25 -1842.083590 0.0529 MDMin: 40 17:05:25 -1842.083593 0.0580 MDMin: 41 17:05:26 -1842.083597 0.0652 MDMin: 42 17:05:26 -1842.083602 0.0764 MDMin: 43 17:05:27 -1842.083606 0.0914 MDMin: 44 17:05:27 -1842.083610 0.1089 MDMin: 45 17:05:27 -1842.083612 0.1255 MDMin: 46 17:05:28 -1842.083615 0.1441 MDMin: 47 17:05:29 -1842.083617 0.1651 MDMin: 48 17:05:29 -1842.083619 0.1860 MDMin: 49 17:05:30 -1842.083622 0.2012 MDMin: 50 17:05:30 -1842.083623 0.1941 MDMin: 51 17:05:31 -1842.083625 0.1750 MDMin: 52 17:05:31 -1842.083626 0.1493 MDMin: 53 17:05:32 -1842.083622 0.1268 MDMin: 54 17:05:33 -1842.083619 0.1115 MDMin: 55 17:05:33 -1842.083616 0.0972 MDMin: 56 17:05:34 -1842.083613 0.0836 MDMin: 57 17:05:34 -1842.083609 0.0687 MDMin: 58 17:05:35 -1842.083605 0.0547 MDMin: 59 17:05:35 -1842.083601 0.0463 MDMin: 60 17:05:36 -1842.083599 0.0481 MDMin: 61 17:05:36 -1842.083595 0.0506 MDMin: 62 17:05:37 -1842.083591 0.0540 MDMin: 63 17:05:38 -1842.083587 0.0577 MDMin: 64 17:05:38 -1842.083584 0.0609 MDMin: 65 17:05:39 -1842.083581 0.0638 MDMin: 66 17:05:40 -1842.083578 0.0674 MDMin: 67 17:05:40 -1842.083574 0.0718 MDMin: 68 17:05:41 -1842.083570 0.0761 MDMin: 69 17:05:42 -1842.083568 0.0796 MDMin: 70 17:05:42 -1842.083565 0.0824 MDMin: 71 17:05:43 -1842.083562 0.0854 MDMin: 72 17:05:44 -1842.083559 0.0884 MDMin: 73 17:05:44 -1842.083556 0.0908 MDMin: 74 17:05:44 -1842.083554 0.0922 MDMin: 75 17:05:45 -1842.083551 0.0934 MDMin: 76 17:05:45 -1842.083549 0.1057 MDMin: 77 17:05:46 -1842.083547 0.1215 MDMin: 78 17:05:47 -1842.083544 0.1407 MDMin: 79 17:05:47 -1842.083542 0.1605 MDMin: 80 17:05:48 -1842.083540 0.1769 MDMin: 81 17:05:48 -1842.083538 0.1871 MDMin: 82 17:05:48 -1842.083536 0.1882 MDMin: 83 17:05:49 -1842.083534 0.1773 MDMin: 84 17:05:49 -1842.083532 0.1556 MDMin: 85 17:05:50 -1842.083531 0.1315 MDMin: 86 17:05:51 -1842.083529 0.1074 MDMin: 87 17:05:51 -1842.083528 0.0821 MDMin: 88 17:05:52 -1842.083526 0.0604 MDMin: 89 17:05:52 -1842.083525 0.0472 MDMin: 90 17:05:53 -1842.083524 0.0373 MDMin: 91 17:05:53 -1842.083522 0.0276 MDMin: 92 17:05:54 -1842.083521 0.0262 MDMin: 93 17:05:54 -1842.083520 0.0235 MDMin: 94 17:05:55 -1842.083519 0.0130 MDMin: 95 17:05:55 -1842.083518 0.0107 MDMin: 96 17:05:56 -1842.083516 0.0147 MDMin: 97 17:05:56 -1842.083515 0.0225 MDMin: 98 17:05:57 -1842.083514 0.0136 MDMin: 99 17:05:57 -1842.083514 0.0072 MDMin: 100 17:05:58 -1842.083509 0.0151 MDMin: 101 17:05:58 -1842.083501 0.0153 MDMin: 102 17:05:58 -1842.083493 0.0188 MDMin: 103 17:05:59 -1842.083488 0.0141 MDMin: 104 17:05:59 -1842.083484 0.0138 MDMin: 105 17:06:00 -1842.083479 0.0134 MDMin: 106 17:06:00 -1842.083472 0.0129 MDMin: 107 17:06:01 -1842.083465 0.0168 MDMin: 108 17:06:01 -1842.083462 0.0122 MDMin: 109 17:06:02 -1842.083458 0.0120 MDMin: 110 17:06:03 -1842.083454 0.0117 MDMin: 111 17:06:03 -1842.083448 0.0113 MDMin: 112 17:06:04 -1842.083443 0.0150 MDMin: 113 17:06:04 -1842.083440 0.0108 MDMin: 114 17:06:05 -1842.083437 0.0106 MDMin: 115 17:06:06 -1842.083434 0.0104 MDMin: 116 17:06:06 -1842.083429 0.0101 MDMin: 117 17:06:07 -1842.083425 0.0130 MDMin: 118 17:06:07 -1842.083423 0.0097 MDMin: 119 17:06:08 -1842.083421 0.0095 MDMin: 120 17:06:08 -1842.083418 0.0093 MDMin: 121 17:06:09 -1842.083415 0.0090 MDMin: 122 17:06:09 -1842.083412 0.0118 MDMin: 123 17:06:10 -1842.083411 0.0086 MDMin: 124 17:06:10 -1842.083409 0.0085 MDMin: 125 17:06:10 -1842.083407 0.0082 MDMin: 126 17:06:11 -1842.083398 0.0188 MDMin: 127 17:06:12 -1842.083392 0.0182 MDMin: 128 17:06:12 -1842.083387 0.0176 MDMin: 129 17:06:12 -1842.083381 0.0169 MDMin: 130 17:06:13 -1842.083374 0.0162 MDMin: 131 17:06:13 -1842.083369 0.0157 MDMin: 132 17:06:14 -1842.083364 0.0152 MDMin: 133 17:06:14 -1842.083360 0.0147 MDMin: 134 17:06:15 -1842.083355 0.0141 MDMin: 135 17:06:16 -1842.083350 0.0136 MDMin: 136 17:06:16 -1842.083346 0.0131 MDMin: 137 17:06:17 -1842.083342 0.0127 MDMin: 138 17:06:17 -1842.083339 0.0123 MDMin: 139 17:06:18 -1842.083335 0.0118 MDMin: 140 17:06:18 -1842.083331 0.0114 MDMin: 141 17:06:19 -1842.083328 0.0110 MDMin: 142 17:06:19 -1842.083326 0.0106 MDMin: 143 17:06:19 -1842.083323 0.0103 MDMin: 144 17:06:20 -1842.083320 0.0098 MDMin: 145 17:06:20 -1842.083317 0.0094 MDMin: 146 17:06:20 -1842.083315 0.0091 MDMin: 147 17:06:21 -1842.083313 0.0088 MDMin: 148 17:06:21 -1842.083311 0.0085 MDMin: 149 17:06:21 -1842.083305 0.0199 MDMin: 150 17:06:22 -1842.083300 0.0193 MDMin: 151 17:06:23 -1842.083294 0.0184 MDMin: 152 17:06:23 -1842.083286 0.0172 MDMin: 153 17:06:24 -1842.083279 0.0161 MDMin: 154 17:06:24 -1842.083275 0.0155 MDMin: 155 17:06:24 -1842.083272 0.0151 MDMin: 156 17:06:25 -1842.083268 0.0144 MDMin: 157 17:06:25 -1842.083262 0.0135 MDMin: 158 17:06:26 -1842.083256 0.0125 MDMin: 159 17:06:26 -1842.083253 0.0120 MDMin: 160 17:06:27 -1842.083251 0.0117 MDMin: 161 17:06:27 -1842.083248 0.0112 MDMin: 162 17:06:28 -1842.083244 0.0104 MDMin: 163 17:06:28 -1842.083239 0.0095 MDMin: 164 17:06:29 -1842.083234 0.0086 MDMin: 165 17:06:29 -1842.083232 0.0106 MDMin: 166 17:06:30 -1842.083232 0.0080 MDMin: 167 17:06:30 -1842.083229 0.0192 MDMin: 168 17:06:30 -1842.083227 0.0187 MDMin: 169 17:06:31 -1842.083222 0.0178 MDMin: 170 17:06:31 -1842.083215 0.0164 MDMin: 171 17:06:31 -1842.083207 0.0147 MDMin: 172 17:06:32 -1842.083198 0.0129 MDMin: 173 17:06:33 -1842.083194 0.0125 MDMin: 174 17:06:33 -1842.083193 0.0119 MDMin: 175 17:06:33 -1842.083191 0.0114 MDMin: 176 17:06:34 -1842.083189 0.0110 MDMin: 177 17:06:34 -1842.083187 0.0104 MDMin: 178 17:06:35 -1842.083184 0.0097 MDMin: 179 17:06:35 -1842.083181 0.0091 MDMin: 180 17:06:35 -1842.083179 0.0087 MDMin: 181 17:06:36 -1842.083178 0.0084 MDMin: 182 17:06:37 -1842.083176 0.0082 MDMin: 183 17:06:37 -1842.083173 0.0179 MDMin: 184 17:06:38 -1842.083171 0.0174 MDMin: 185 17:06:38 -1842.083167 0.0164 MDMin: 186 17:06:39 -1842.083162 0.0150 MDMin: 187 17:06:39 -1842.083156 0.0134 MDMin: 188 17:06:40 -1842.083150 0.0119 MDMin: 189 17:06:41 -1842.083149 0.0115 MDMin: 190 17:06:41 -1842.083147 0.0111 MDMin: 191 17:06:42 -1842.083145 0.0104 MDMin: 192 17:06:42 -1842.083142 0.0095 MDMin: 193 17:06:43 -1842.083139 0.0088 MDMin: 194 17:06:43 -1842.083138 0.0087 MDMin: 195 17:06:44 -1842.083137 0.0086 MDMin: 196 17:06:44 -1842.083136 0.0085 MDMin: 197 17:06:44 -1842.083133 0.0169 MDMin: 198 17:06:45 -1842.083132 0.0165 MDMin: 199 17:06:45 -1842.083129 0.0156 MDMin: 200 17:06:45 -1842.083126 0.0143 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1842.083034 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4484894061463365 Migration Energy: 0.14829123585445814 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:06:47 -2928.750092 1.2501 MDMin: 1 17:06:48 -2928.888513 0.8596 MDMin: 2 17:06:48 -2929.059318 0.2680 MDMin: 3 17:06:49 -2929.136460 0.1601 MDMin: 4 17:06:49 -2929.168311 0.1922 MDMin: 5 17:06:50 -2929.182158 0.1304 MDMin: 6 17:06:50 -2929.190413 0.1289 MDMin: 7 17:06:51 -2929.197639 0.1345 MDMin: 8 17:06:51 -2929.202345 0.1515 MDMin: 9 17:06:52 -2929.203776 0.2040 MDMin: 10 17:06:53 -2929.204670 0.2232 MDMin: 11 17:06:53 -2929.205037 0.2464 MDMin: 12 17:06:54 -2929.205424 0.2507 MDMin: 13 17:06:54 -2929.205758 0.1950 MDMin: 14 17:06:54 -2929.205947 0.1494 MDMin: 15 17:06:55 -2929.206002 0.1398 MDMin: 16 17:06:55 -2929.206132 0.1082 MDMin: 17 17:06:56 -2929.206270 0.0698 MDMin: 18 17:06:57 -2929.206329 0.0586 MDMin: 19 17:06:57 -2929.206367 0.0523 MDMin: 20 17:06:57 -2929.206432 0.0417 MDMin: 21 17:06:58 -2929.206519 0.0306 MDMin: 22 17:06:58 -2929.206609 0.0343 MDMin: 23 17:06:58 -2929.206650 0.0542 MDMin: 24 17:06:59 -2929.206656 0.0277 MDMin: 25 17:06:59 -2929.206677 0.0204 MDMin: 26 17:07:00 -2929.206693 0.0199 MDMin: 27 17:07:00 -2929.206714 0.0191 MDMin: 28 17:07:01 -2929.206740 0.0202 MDMin: 29 17:07:01 -2929.206762 0.0273 MDMin: 30 17:07:02 -2929.206774 0.0226 MDMin: 31 17:07:02 -2929.206782 0.0235 MDMin: 32 17:07:03 -2929.206794 0.0248 MDMin: 33 17:07:03 -2929.206807 0.0271 MDMin: 34 17:07:04 -2929.206821 0.0300 MDMin: 35 17:07:04 -2929.206830 0.0329 MDMin: 36 17:07:05 -2929.206834 0.0347 MDMin: 37 17:07:05 -2929.206840 0.0376 MDMin: 38 17:07:06 -2929.206847 0.0418 MDMin: 39 17:07:06 -2929.206854 0.0482 MDMin: 40 17:07:06 -2929.206860 0.0555 MDMin: 41 17:07:07 -2929.206864 0.0627 MDMin: 42 17:07:07 -2929.206867 0.0697 MDMin: 43 17:07:07 -2929.206870 0.0800 MDMin: 44 17:07:08 -2929.206874 0.0945 MDMin: 45 17:07:08 -2929.206877 0.1140 MDMin: 46 17:07:09 -2929.206880 0.1357 MDMin: 47 17:07:10 -2929.206883 0.1569 MDMin: 48 17:07:10 -2929.206885 0.1754 MDMin: 49 17:07:11 -2929.206887 0.1938 MDMin: 50 17:07:12 -2929.206888 0.1958 MDMin: 51 17:07:12 -2929.206890 0.1778 MDMin: 52 17:07:13 -2929.206890 0.1502 MDMin: 53 17:07:13 -2929.206888 0.1259 MDMin: 54 17:07:14 -2929.206884 0.1164 MDMin: 55 17:07:14 -2929.206881 0.0984 MDMin: 56 17:07:15 -2929.206877 0.0813 MDMin: 57 17:07:16 -2929.206874 0.0700 MDMin: 58 17:07:16 -2929.206871 0.0594 MDMin: 59 17:07:17 -2929.206867 0.0495 MDMin: 60 17:07:17 -2929.206863 0.0532 MDMin: 61 17:07:18 -2929.206859 0.0564 MDMin: 62 17:07:18 -2929.206857 0.0592 MDMin: 63 17:07:19 -2929.206854 0.0629 MDMin: 64 17:07:19 -2929.206850 0.0676 MDMin: 65 17:07:20 -2929.206846 0.0726 MDMin: 66 17:07:20 -2929.206842 0.0766 MDMin: 67 17:07:21 -2929.206840 0.0796 MDMin: 68 17:07:21 -2929.206837 0.0827 MDMin: 69 17:07:22 -2929.206835 0.0860 MDMin: 70 17:07:23 -2929.206832 0.0891 MDMin: 71 17:07:23 -2929.206829 0.0912 MDMin: 72 17:07:23 -2929.206827 0.0925 MDMin: 73 17:07:24 -2929.206825 0.0932 MDMin: 74 17:07:24 -2929.206822 0.0930 MDMin: 75 17:07:25 -2929.206820 0.1020 MDMin: 76 17:07:26 -2929.206818 0.1166 MDMin: 77 17:07:26 -2929.206816 0.1315 MDMin: 78 17:07:27 -2929.206814 0.1472 MDMin: 79 17:07:27 -2929.206812 0.1641 MDMin: 80 17:07:28 -2929.206810 0.1787 MDMin: 81 17:07:28 -2929.206808 0.1848 MDMin: 82 17:07:29 -2929.206806 0.1805 MDMin: 83 17:07:29 -2929.206804 0.1674 MDMin: 84 17:07:29 -2929.206803 0.1460 MDMin: 85 17:07:30 -2929.206801 0.1187 MDMin: 86 17:07:30 -2929.206800 0.0942 MDMin: 87 17:07:31 -2929.206799 0.0760 MDMin: 88 17:07:31 -2929.206797 0.0589 MDMin: 89 17:07:32 -2929.206796 0.0430 MDMin: 90 17:07:32 -2929.206794 0.0346 MDMin: 91 17:07:33 -2929.206793 0.0260 MDMin: 92 17:07:33 -2929.206792 0.0208 MDMin: 93 17:07:34 -2929.206791 0.0181 MDMin: 94 17:07:34 -2929.206790 0.0252 MDMin: 95 17:07:35 -2929.206789 0.0183 MDMin: 96 17:07:36 -2929.206788 0.0104 MDMin: 97 17:07:37 -2929.206787 0.0097 MDMin: 98 17:07:37 -2929.206786 0.0151 MDMin: 99 17:07:38 -2929.206785 0.0213 MDMin: 100 17:07:38 -2929.206784 0.0107 MDMin: 101 17:07:38 -2929.206783 0.0067 MDMin: 102 17:07:39 -2929.206779 0.0139 MDMin: 103 17:07:39 -2929.206772 0.0138 MDMin: 104 17:07:40 -2929.206766 0.0176 MDMin: 105 17:07:40 -2929.206762 0.0127 MDMin: 106 17:07:41 -2929.206758 0.0124 MDMin: 107 17:07:41 -2929.206753 0.0119 MDMin: 108 17:07:42 -2929.206747 0.0126 MDMin: 109 17:07:42 -2929.206743 0.0147 MDMin: 110 17:07:42 -2929.206740 0.0108 MDMin: 111 17:07:43 -2929.206736 0.0106 MDMin: 112 17:07:43 -2929.206732 0.0103 MDMin: 113 17:07:44 -2929.206727 0.0123 MDMin: 114 17:07:45 -2929.206723 0.0130 MDMin: 115 17:07:45 -2929.206721 0.0096 MDMin: 116 17:07:45 -2929.206719 0.0095 MDMin: 117 17:07:46 -2929.206715 0.0092 MDMin: 118 17:07:46 -2929.206710 0.0116 MDMin: 119 17:07:46 -2929.206707 0.0139 MDMin: 120 17:07:47 -2929.206706 0.0087 MDMin: 121 17:07:47 -2929.206704 0.0086 MDMin: 122 17:07:48 -2929.206701 0.0084 MDMin: 123 17:07:48 -2929.206697 0.0081 MDMin: 124 17:07:48 -2929.206692 0.0078 MDMin: 125 17:07:49 -2929.206683 0.0230 MDMin: 126 17:07:49 -2929.206681 0.0172 MDMin: 127 17:07:49 -2929.206676 0.0167 MDMin: 128 17:07:49 -2929.206673 0.0163 MDMin: 129 17:07:50 -2929.206668 0.0157 MDMin: 130 17:07:50 -2929.206661 0.0150 MDMin: 131 17:07:51 -2929.206655 0.0143 MDMin: 132 17:07:51 -2929.206651 0.0139 MDMin: 133 17:07:51 -2929.206648 0.0136 MDMin: 134 17:07:52 -2929.206644 0.0132 MDMin: 135 17:07:52 -2929.206639 0.0126 MDMin: 136 17:07:52 -2929.206633 0.0120 MDMin: 137 17:07:53 -2929.206630 0.0116 MDMin: 138 17:07:53 -2929.206628 0.0114 MDMin: 139 17:07:54 -2929.206625 0.0111 MDMin: 140 17:07:54 -2929.206621 0.0106 MDMin: 141 17:07:54 -2929.206616 0.0100 MDMin: 142 17:07:55 -2929.206611 0.0097 MDMin: 143 17:07:55 -2929.206610 0.0090 MDMin: 144 17:07:55 -2929.206609 0.0089 MDMin: 145 17:07:56 -2929.206607 0.0087 MDMin: 146 17:07:56 -2929.206603 0.0191 MDMin: 147 17:07:57 -2929.206598 0.0184 MDMin: 148 17:07:57 -2929.206591 0.0174 MDMin: 149 17:07:57 -2929.206584 0.0164 MDMin: 150 17:07:58 -2929.206580 0.0157 MDMin: 151 17:07:58 -2929.206577 0.0153 MDMin: 152 17:07:59 -2929.206573 0.0147 MDMin: 153 17:07:59 -2929.206568 0.0139 MDMin: 154 17:07:59 -2929.206562 0.0129 MDMin: 155 17:08:00 -2929.206558 0.0123 MDMin: 156 17:08:00 -2929.206556 0.0120 MDMin: 157 17:08:00 -2929.206553 0.0115 MDMin: 158 17:08:01 -2929.206549 0.0108 MDMin: 159 17:08:01 -2929.206544 0.0099 MDMin: 160 17:08:01 -2929.206539 0.0089 MDMin: 161 17:08:02 -2929.206529 0.0194 MDMin: 162 17:08:02 -2929.206524 0.0185 MDMin: 163 17:08:03 -2929.206520 0.0176 MDMin: 164 17:08:03 -2929.206516 0.0169 MDMin: 165 17:08:03 -2929.206513 0.0162 MDMin: 166 17:08:04 -2929.206508 0.0153 MDMin: 167 17:08:04 -2929.206504 0.0145 MDMin: 168 17:08:04 -2929.206501 0.0138 MDMin: 169 17:08:05 -2929.206499 0.0133 MDMin: 170 17:08:05 -2929.206496 0.0127 MDMin: 171 17:08:05 -2929.206493 0.0120 MDMin: 172 17:08:05 -2929.206490 0.0113 MDMin: 173 17:08:06 -2929.206488 0.0108 MDMin: 174 17:08:06 -2929.206486 0.0104 MDMin: 175 17:08:06 -2929.206484 0.0099 MDMin: 176 17:08:06 -2929.206481 0.0093 MDMin: 177 17:08:07 -2929.206479 0.0088 MDMin: 178 17:08:07 -2929.206478 0.0084 MDMin: 179 17:08:07 -2929.206477 0.0081 MDMin: 180 17:08:08 -2929.206475 0.0078 MDMin: 181 17:08:08 -2929.206471 0.0186 MDMin: 182 17:08:08 -2929.206470 0.0182 MDMin: 183 17:08:09 -2929.206466 0.0173 MDMin: 184 17:08:09 -2929.206461 0.0160 MDMin: 185 17:08:09 -2929.206455 0.0143 MDMin: 186 17:08:10 -2929.206449 0.0124 MDMin: 187 17:08:10 -2929.206445 0.0142 MDMin: 188 17:08:10 -2929.206444 0.0111 MDMin: 189 17:08:10 -2929.206443 0.0107 MDMin: 190 17:08:10 -2929.206442 0.0104 MDMin: 191 17:08:11 -2929.206440 0.0099 MDMin: 192 17:08:11 -2929.206438 0.0091 MDMin: 193 17:08:11 -2929.206435 0.0085 MDMin: 194 17:08:11 -2929.206432 0.0082 MDMin: 195 17:08:12 -2929.206425 0.0183 MDMin: 196 17:08:12 -2929.206424 0.0180 MDMin: 197 17:08:12 -2929.206421 0.0172 MDMin: 198 17:08:12 -2929.206418 0.0159 MDMin: 199 17:08:12 -2929.206414 0.0144 MDMin: 200 17:08:13 -2929.206410 0.0128 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2929.206347 Iterations: 15 Function evaluations: 30 Formation Energy: 2.446569673419617 Migration Energy: 0.14678911672945105 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.15237085913213377, 2.453394102280299] [6, 0.14829123585445814, 2.4484894061463365] [7, 0.14678911672945105, 2.446569673419617] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.15237085913213377, 0.14829123585445814] Fitting Results: (array([0.14268736, 1.21043768]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.14829123585445814, 0.14678911672945105] Fitting Results: (array([0.14423433, 0.87629135]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.15237085913213377, 0.14829123585445814, 0.14678911672945105] Fitting Results: (array([0.14338086, 1.11344703]), array([9.28218279e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.453394102280299, 2.4484894061463365] Fitting Results: (array([2.44175219, 1.45523951]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.4484894061463365, 2.446569673419617] Fitting Results: (array([2.44330462, 1.11991463]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.453394102280299, 2.4484894061463365, 2.446569673419617] Fitting Results: (array([2.44244814, 1.35790677]), array([9.34777604e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.14423433144597447, 0.0008534691578026554] Vacancy Formation Energy: [2.443304616183623, 0.0008564794014613852] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.14423433144597447 "source-unit" "eV" "source-std-uncert-value" 0.0008534691578026554 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-c" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.443304616183623 "source-unit" "eV" "source-std-uncert-value" 0.0008564794014613852 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-c" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.559999141293144 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850997865200043 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]